2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline

C18H14N6S — CID 78840249

IUPAC2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline
SMILESC=CCn1c(Sc2cnc3ccccc3n2)nnc1-c1ccncc1
InChIInChI=1S/C18H14N6S/c1-2-11-24-17(13-7-9-19-10-8-13)22-23-18(24)25-16-12-20-14-5-3-4-6-15(14)21-16/h2-10,12H,1,11H2
InChIKeyNDGVPENIKDVMHU-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.62
Rot. Bonds5

About 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline

2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline (PubChem CID 78840249) has the molecular formula C18H14N6S and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline
PubChem CID78840249
Molecular FormulaC18H14N6S
Molecular Weight346.42 g/mol
Exact Mass346.10
IUPAC Name2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline
SMILESC=CCn1c(Sc2cnc3ccccc3n2)nnc1-c1ccncc1
InChIInChI=1S/C18H14N6S/c1-2-11-24-17(13-7-9-19-10-8-13)22-23-18(24)25-16-12-20-14-5-3-4-6-15(14)21-16/h2-10,12H,1,11H2
InChIKeyNDGVPENIKDVMHU-UHFFFAOYSA-N
XLogP3.62
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 78815809
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 78833619
4-[5-(2-methoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78827288
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
N-phenyl-N-prop-2-enyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78812610
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 4783034
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 126122361
N-cyclopentyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468346
5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492984
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline?
The IUPAC name of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline (CID 78840249) is 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline.
What is the SMILES notation for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline?
The canonical SMILES for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline is C=CCn1c(Sc2cnc3ccccc3n2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline?
The InChIKey is NDGVPENIKDVMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6S/c1-2-11-24-17(13-7-9-19-10-8-13)22-23-18(24)25-16-12-20-14-5-3-4-6-15(14)21-16/h2-10,12H,1,11H2.
What are the key properties of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline?
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline has a molecular weight of 346.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline is sourced from PubChem (CID 78840249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).